#------------------------------------------------------------------------------
#$Date: 2025-12-02 01:06:23 +0100 (Tue 02 de Dec de 2025) $
#$Revision: 303992 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/99/7719933.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7719933
loop_
_publ_author_name
'Gayen, Sourav'
'Satapathi, Snigdha'
'Patel, Deepak Kumar'
'Ghosh, Sundargopal'
_publ_section_title
;
 Hydroboration via metal-bound σ(B--H) bonds in Ru-(σ-borate) complexes:
 a pathway to η4-HBCC-σ,π-borataallyl complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02484F
_journal_year                    2025
_chemical_formula_sum            'C27 H33 B2 N2 P Ru S2 Si'
_chemical_formula_weight         631.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-06-03 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.274(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.368(4)
_cell_length_b                   10.002(2)
_cell_length_c                   33.554(8)
_cell_measurement_reflns_used    5141
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.5141
_cell_measurement_theta_min      2.2886
_cell_volume                     5974(2)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2320
_diffrn_reflns_av_unetI/netI     0.0977
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            107522
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.790
_diffrn_reflns_theta_min         2.288
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       rod
_exptl_crystal_F_000             2592
_refine_diff_density_max         2.241
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.00032(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5726
_refine_ls_number_restraints     420
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_gt           0.1153
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0508P)²+275.9930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.2710
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3740
_reflns_number_total             5726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02484f2.cif
_cod_data_source_block           DGJNR3R_0M
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7719933
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.23064(5) 0.73588(9) 0.58918(3) 0.0392(3) Uani 1 1 d D . . . .
S1 S 0.19044(19) 0.9025(4) 0.62752(12) 0.0544(9) Uani 1 1 d . . . . .
S3 S 0.2273(2) 0.5719(4) 0.63970(14) 0.0712(12) Uani 1 1 d . . . . .
P1 P 0.35064(16) 0.7643(3) 0.62304(10) 0.0384(7) Uani 1 1 d . . . . .
Si1 Si 0.3425(3) 0.9517(4) 0.75346(13) 0.0603(11) Uani 1 1 d . . . . .
N1 N 0.2578(7) 0.4215(11) 0.5793(4) 0.060(3) Uani 1 1 d D U . . .
N2 N 0.1304(6) 0.9819(10) 0.5511(3) 0.045(3) Uani 1 1 d . U . . .
C1 C 0.3585(7) 0.8798(14) 0.7045(4) 0.050(3) Uani 1 1 d . U . . .
C2 C 0.3607(7) 0.8352(13) 0.6728(4) 0.045(3) Uani 1 1 d . U . . .
C3 C 0.232(2) 0.954(4) 0.7431(12) 0.080(9) Uani 0.58(4) 1 d . U P A 1
H3A H 0.217097 1.016972 0.762111 0.119 Uiso 0.58(4) 1 calc R U P A 1
H3B H 0.213892 0.864473 0.747345 0.119 Uiso 0.58(4) 1 calc R U P A 1
H3C H 0.210039 0.982617 0.714727 0.119 Uiso 0.58(4) 1 calc R U P A 1
C4 C 0.412(2) 1.101(3) 0.7659(11) 0.076(8) Uani 0.58(4) 1 d . U P A 1
H4A H 0.406388 1.146029 0.790950 0.114 Uiso 0.58(4) 1 calc R U P A 1
H4B H 0.401049 1.164756 0.742948 0.114 Uiso 0.58(4) 1 calc R U P A 1
H4C H 0.463576 1.068362 0.770063 0.114 Uiso 0.58(4) 1 calc R U P A 1
C5 C 0.369(2) 0.829(5) 0.7989(11) 0.041(7) Uani 0.58(4) 1 d . U P A 1
H5A H 0.351611 0.863084 0.822114 0.062 Uiso 0.58(4) 1 calc R U P A 1
H5B H 0.424241 0.818824 0.807097 0.062 Uiso 0.58(4) 1 calc R U P A 1
H5C H 0.346369 0.741495 0.790529 0.062 Uiso 0.58(4) 1 calc R U P A 1
C3A C 0.252(3) 1.015(5) 0.7417(16) 0.071(10) Uani 0.42(4) 1 d . U P A 2
H3A1 H 0.216662 0.942671 0.730768 0.106 Uiso 0.42(4) 1 calc R U P A 2
H3A2 H 0.247791 1.085317 0.721041 0.106 Uiso 0.42(4) 1 calc R U P A 2
H3A3 H 0.241065 1.051292 0.766600 0.106 Uiso 0.42(4) 1 calc R U P A 2
C4A C 0.366(3) 1.118(5) 0.7643(15) 0.076(10) Uani 0.42(4) 1 d . U P A 2
H4A1 H 0.418997 1.131365 0.764661 0.113 Uiso 0.42(4) 1 calc R U P A 2
H4A2 H 0.357865 1.140719 0.791269 0.113 Uiso 0.42(4) 1 calc R U P A 2
H4A3 H 0.334556 1.174629 0.743183 0.113 Uiso 0.42(4) 1 calc R U P A 2
C5A C 0.383(3) 0.826(6) 0.7885(14) 0.038(9) Uani 0.42(4) 1 d . U P A 2
H5A1 H 0.436847 0.822400 0.790917 0.056 Uiso 0.42(4) 1 calc R U P A 2
H5A2 H 0.359969 0.739683 0.778698 0.056 Uiso 0.42(4) 1 calc R U P A 2
H5A3 H 0.373455 0.845972 0.815443 0.056 Uiso 0.42(4) 1 calc R U P A 2
C6 C 0.4110(6) 0.6164(12) 0.6348(4) 0.051(3) Uani 1 1 d . U . . .
C7 C 0.4436(7) 0.5753(14) 0.6745(5) 0.065(3) Uani 1 1 d . U . . .
H7 H 0.435449 0.625119 0.697164 0.078 Uiso 1 1 calc R U . . .
C8 C 0.4881(7) 0.4611(15) 0.6815(5) 0.074(3) Uani 1 1 d . U . . .
H8 H 0.510451 0.433188 0.708877 0.088 Uiso 1 1 calc R U . . .
C9 C 0.4999(8) 0.3892(15) 0.6492(5) 0.072(3) Uani 1 1 d . U . . .
H9 H 0.530388 0.311329 0.654175 0.087 Uiso 1 1 calc R U . . .
C10 C 0.4686(7) 0.4275(14) 0.6105(5) 0.067(3) Uani 1 1 d . U . . .
H10 H 0.476769 0.376329 0.588127 0.081 Uiso 1 1 calc R U . . .
C11 C 0.4250(7) 0.5404(13) 0.6031(5) 0.058(3) Uani 1 1 d . U . . .
H11 H 0.403802 0.566941 0.575518 0.070 Uiso 1 1 calc R U . . .
C12 C 0.4060(6) 0.8777(10) 0.6002(4) 0.040(2) Uani 1 1 d . U . . .
C13 C 0.4644(6) 0.9554(10) 0.6252(4) 0.045(2) Uani 1 1 d . U . . .
H13 H 0.474345 0.948172 0.654266 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5071(6) 1.0415(11) 0.6079(4) 0.050(3) Uani 1 1 d . U . . .
H14 H 0.545836 1.092563 0.625238 0.060 Uiso 1 1 calc R U . . .
C15 C 0.4945(7) 1.0538(12) 0.5670(4) 0.052(3) Uani 1 1 d . U . . .
H15 H 0.524302 1.113092 0.555541 0.062 Uiso 1 1 calc R U . . .
C16 C 0.4376(7) 0.9798(12) 0.5411(4) 0.050(2) Uani 1 1 d . U . . .
H16 H 0.428232 0.988460 0.512124 0.060 Uiso 1 1 calc R U . . .
C17 C 0.3942(7) 0.8919(12) 0.5587(4) 0.047(2) Uani 1 1 d . U . . .
H17 H 0.355638 0.841027 0.541128 0.056 Uiso 1 1 calc R U . . .
C18 C 0.1405(6) 1.0116(12) 0.5912(4) 0.046(3) Uani 1 1 d . U . . .
C19 C 0.1136(6) 1.1312(12) 0.6040(5) 0.054(3) Uani 1 1 d . U . . .
H19 H 0.120173 1.150362 0.632411 0.065 Uiso 1 1 calc R U . . .
C20 C 0.0775(6) 1.2203(14) 0.5744(5) 0.063(3) Uani 1 1 d . U . . .
H20 H 0.058633 1.302194 0.582198 0.076 Uiso 1 1 calc R U . . .
C21 C 0.0689(7) 1.1899(14) 0.5335(5) 0.068(3) Uani 1 1 d . U . . .
H21 H 0.044040 1.251862 0.513161 0.082 Uiso 1 1 calc R U . . .
C22 C 0.0949(8) 1.0740(14) 0.5214(5) 0.067(3) Uani 1 1 d . U . . .
H22 H 0.089081 1.055474 0.493029 0.081 Uiso 1 1 calc R U . . .
C23 C 0.2571(6) 0.4211(13) 0.6181(5) 0.054(3) Uani 1 1 d . U . . .
C24 C 0.2816(6) 0.3168(14) 0.6479(5) 0.065(3) Uani 1 1 d . U . . .
H24 H 0.280436 0.327975 0.675849 0.078 Uiso 1 1 calc R U . . .
C25 C 0.3070(7) 0.1985(14) 0.6339(5) 0.067(3) Uani 1 1 d . U . . .
H25 H 0.324094 0.126241 0.652199 0.080 Uiso 1 1 calc R U . . .
C26 C 0.3066(7) 0.1896(14) 0.5945(5) 0.064(3) Uani 1 1 d . U . . .
H26 H 0.323034 0.109201 0.584449 0.076 Uiso 1 1 calc R U . . .
C27 C 0.2829(7) 0.2944(13) 0.5677(5) 0.062(3) Uani 1 1 d . U . . .
H27 H 0.283092 0.281727 0.539627 0.074 Uiso 1 1 calc R U . . .
B1 B 0.2466(9) 0.5502(10) 0.5516(3) 0.068(4) Uani 1 1 d D U . . .
H1A H 0.226182 0.498747 0.520618 0.081 Uiso 1 1 d DR U . . .
H1C H 0.272091 0.653520 0.555047 0.081 Uiso 1 1 d DR U . . .
B2 B 0.1642(5) 0.8424(12) 0.5419(4) 0.054(4) Uani 1 1 d . U . . .
H2A H 0.154210 0.823346 0.507482 0.065 Uiso 1 1 d R U . . .
H2B H 0.227569 0.864076 0.551802 0.065 Uiso 1 1 d DR U . . .
H2C H 0.138578 0.755515 0.556518 0.065 Uiso 1 1 d DR U . . .
H1B H 0.197(4) 0.531(12) 0.5663(19) 0.069(10) Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2 Ru1 P1 130.8(2) . . ?
B2 Ru1 B1 97.3(5) . . ?
P1 Ru1 B1 97.9(4) . . ?
B2 Ru1 S1 81.2(4) . . ?
P1 Ru1 S1 92.03(12) . . ?
B1 Ru1 S1 167.9(4) . . ?
B2 Ru1 S3 143.0(3) . . ?
P1 Ru1 S3 85.46(13) . . ?
B1 Ru1 S3 82.1(3) . . ?
S1 Ru1 S3 91.85(15) . . ?
B2 Ru1 H1C 90.6 . . ?
P1 Ru1 H1C 81.8 . . ?
B1 Ru1 H1C 28.2 . . ?
S1 Ru1 H1C 162.7 . . ?
S3 Ru1 H1C 103.7 . . ?
B2 Ru1 H2B 34.1 . . ?
P1 Ru1 H2B 97.0 . . ?
B1 Ru1 H2B 100.4 . . ?
S1 Ru1 H2B 85.1 . . ?
S3 Ru1 H2B 176.1 . . ?
H1C Ru1 H2B 79.6 . . ?
B2 Ru1 H2C 34.2 . . ?
P1 Ru1 H2C 164.7 . . ?
B1 Ru1 H2C 88.9 . . ?
S1 Ru1 H2C 83.1 . . ?
S3 Ru1 H2C 109.1 . . ?
H1C Ru1 H2C 98.7 . . ?
H2B Ru1 H2C 68.2 . . ?
C18 S1 Ru1 104.4(5) . . ?
C23 S3 Ru1 103.0(5) . . ?
C2 P1 C12 102.0(6) . . ?
C2 P1 C6 101.7(6) . . ?
C12 P1 C6 102.9(5) . . ?
C2 P1 Ru1 112.9(4) . . ?
C12 P1 Ru1 116.7(4) . . ?
C6 P1 Ru1 118.4(4) . . ?
C3A Si1 C4A 83(3) . . ?
C3A Si1 C5A 129(3) . . ?
C4A Si1 C5A 120(3) . . ?
C3A Si1 C1 106.7(17) . . ?
C4A Si1 C1 117.7(17) . . ?
C5A Si1 C1 100.4(18) . . ?
C1 Si1 C5 112.4(12) . . ?
C1 Si1 C4 104.2(13) . . ?
C5 Si1 C4 107.1(17) . . ?
C1 Si1 C3 103.1(13) . . ?
C5 Si1 C3 101.6(19) . . ?
C4 Si1 C3 128(2) . . ?
C23 N1 C27 110.5(12) . . ?
C23 N1 B1 124.1(11) . . ?
C27 N1 B1 124.6(11) . . ?
C18 N2 C22 119.6(11) . . ?
C18 N2 B2 115.1(10) . . ?
C22 N2 B2 125.3(11) . . ?
C2 C1 Si1 173.3(12) . . ?
C1 C2 P1 172.1(12) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C3A H3A1 109.5 . . ?
Si1 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
Si1 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
Si1 C4A H4A1 109.5 . . ?
Si1 C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
Si1 C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
Si1 C5A H5A1 109.5 . . ?
Si1 C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
Si1 C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C11 C6 C7 117.4(13) . . ?
C11 C6 P1 119.8(10) . . ?
C7 C6 P1 122.9(11) . . ?
C6 C7 C8 120.2(15) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 120.1(15) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.5(15) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.1(16) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 121.7(14) . . ?
C10 C11 H11 119.1 . . ?
C6 C11 H11 119.1 . . ?
C17 C12 C13 117.0(12) . . ?
C17 C12 P1 122.2(9) . . ?
C13 C12 P1 120.9(10) . . ?
C14 C13 C12 121.1(13) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 120.9(13) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.1(13) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.0(13) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C12 C17 C16 121.9(12) . . ?
C12 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
N2 C18 C19 121.5(12) . . ?
N2 C18 S1 119.0(9) . . ?
C19 C18 S1 119.5(11) . . ?
C20 C19 C18 118.4(14) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 119.5(14) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 121.6(15) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 N2 119.3(15) . . ?
C21 C22 H22 120.3 . . ?
N2 C22 H22 120.3 . . ?
N1 C23 C24 128.1(13) . . ?
N1 C23 S3 118.3(10) . . ?
C24 C23 S3 113.4(12) . . ?
C25 C24 C23 117.0(15) . . ?
C25 C24 H24 121.5 . . ?
C23 C24 H24 121.5 . . ?
C26 C25 C24 118.2(15) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
C25 C26 C27 121.6(15) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 N1 124.4(15) . . ?
C26 C27 H27 117.8 . . ?
N1 C27 H27 117.8 . . ?
N1 B1 Ru1 110.7(7) . . ?
N1 B1 H1A 97.7 . . ?
Ru1 B1 H1A 143.9 . . ?
N1 B1 H1C 134.3 . . ?
Ru1 B1 H1C 46.5 . . ?
H1A B1 H1C 122.9 . . ?
N1 B1 H1B 67(7) . . ?
Ru1 B1 H1B 71(4) . . ?
H1A B1 H1B 101.5 . . ?
H1C B1 H1B 117.2 . . ?
N2 B2 Ru1 119.6(9) . . ?
N2 B2 H2A 111.7 . . ?
Ru1 B2 H2A 128.0 . . ?
N2 B2 H2B 101.2 . . ?
Ru1 B2 H2B 60.4 . . ?
H2A B2 H2B 102.9 . . ?
N2 B2 H2C 111.0 . . ?
Ru1 B2 H2C 60.4 . . ?
H2A B2 H2C 108.9 . . ?
H2B B2 H2C 120.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 B2 2.045(12) . ?
Ru1 P1 2.235(3) . ?
Ru1 B1 2.304(7) . ?
Ru1 S1 2.334(4) . ?
Ru1 S3 2.371(5) . ?
Ru1 H1C 1.7321 . ?
Ru1 H2B 1.7848 . ?
Ru1 H2C 1.7848 . ?
S1 C18 1.722(13) . ?
S3 C23 1.816(14) . ?
P1 C2 1.779(14) . ?
P1 C12 1.814(13) . ?
P1 C6 1.832(13) . ?
Si1 C3A 1.72(5) . ?
Si1 C4A 1.73(4) . ?
Si1 C5A 1.75(5) . ?
Si1 C1 1.880(15) . ?
Si1 C5 1.93(4) . ?
Si1 C4 1.94(3) . ?
Si1 C3 1.97(4) . ?
N1 C23 1.306(18) . ?
N1 C27 1.438(17) . ?
N1 B1 1.571(6) . ?
N2 C18 1.346(16) . ?
N2 C22 1.395(17) . ?
N2 B2 1.589(17) . ?
C1 C2 1.167(18) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6 C11 1.382(19) . ?
C6 C7 1.383(19) . ?
C7 C8 1.39(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.36(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.34(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(19) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.362(17) . ?
C12 C13 1.419(16) . ?
C13 C14 1.386(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.340(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.410(18) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.401(17) . ?
C19 C20 1.377(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.38(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.35(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.438(19) . ?
C24 C25 1.39(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.32(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.38(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
B1 H1A 1.1373 . ?
B1 H1C 1.1284 . ?
B1 H1B 1.16(2) . ?
B2 H2A 1.1405 . ?
B2 H2B 1.1491 . ?
B2 H2C 1.1535 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 P1 C6 C11 -173.0(8) . . . . ?
C12 P1 C6 C11 -67.7(9) . . . . ?
Ru1 P1 C6 C11 62.7(8) . . . . ?
C2 P1 C6 C7 7.6(8) . . . . ?
C12 P1 C6 C7 112.9(7) . . . . ?
Ru1 P1 C6 C7 -116.7(6) . . . . ?
C11 C6 C7 C8 -0.2(5) . . . . ?
P1 C6 C7 C8 179.2(8) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C7 C8 C9 C10 0.0(12) . . . . ?
C8 C9 C10 C11 0.5(15) . . . . ?
C9 C10 C11 C6 -0.9(15) . . . . ?
C7 C6 C11 C10 0.7(11) . . . . ?
P1 C6 C11 C10 -178.7(9) . . . . ?
C2 P1 C12 C17 -156.5(7) . . . . ?
C6 P1 C12 C17 98.4(8) . . . . ?
Ru1 P1 C12 C17 -33.0(8) . . . . ?
C2 P1 C12 C13 24.0(7) . . . . ?
C6 P1 C12 C13 -81.1(7) . . . . ?
Ru1 P1 C12 C13 147.5(4) . . . . ?
C17 C12 C13 C14 0.1(5) . . . . ?
P1 C12 C13 C14 179.6(7) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C13 C14 C15 C16 0.2(10) . . . . ?
C14 C15 C16 C17 -0.3(13) . . . . ?
C13 C12 C17 C16 -0.2(10) . . . . ?
P1 C12 C17 C16 -179.7(8) . . . . ?
C15 C16 C17 C12 0.4(13) . . . . ?
C22 N2 C18 C19 2.5(17) . . . . ?
B2 N2 C18 C19 -179.9(8) . . . . ?
C22 N2 C18 S1 -175.3(9) . . . . ?
B2 N2 C18 S1 2.3(13) . . . . ?
Ru1 S1 C18 N2 3.4(10) . . . . ?
Ru1 S1 C18 C19 -174.3(6) . . . . ?
N2 C18 C19 C20 -1.3(9) . . . . ?
S1 C18 C19 C20 176.4(8) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C19 C20 C21 C22 0.2(11) . . . . ?
C20 C21 C22 N2 1.0(15) . . . . ?
C18 N2 C22 C21 -2.3(18) . . . . ?
B2 N2 C22 C21 -179.6(9) . . . . ?
C27 N1 C23 C24 4.0(18) . . . . ?
B1 N1 C23 C24 -166.1(11) . . . . ?
C27 N1 C23 S3 180.0(8) . . . . ?
B1 N1 C23 S3 9.8(17) . . . . ?
Ru1 S3 C23 N1 -14.4(11) . . . . ?
Ru1 S3 C23 C24 162.1(6) . . . . ?
N1 C23 C24 C25 -2.5(11) . . . . ?
S3 C23 C24 C25 -178.6(8) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C24 C25 C26 C27 0.9(11) . . . . ?
C25 C26 C27 N1 1.0(15) . . . . ?
C23 N1 C27 C26 -3.2(18) . . . . ?
B1 N1 C27 C26 166.8(12) . . . . ?
C23 N1 B1 Ru1 0.8(17) . . . . ?
C27 N1 B1 Ru1 -167.9(10) . . . . ?
C18 N2 B2 Ru1 -8.5(12) . . . . ?
C22 N2 B2 Ru1 169.0(10) . . . . ?
